# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:20:20 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 1-iodohexadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCI
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 IHD  IHD  '1-iodohexadecane         '  ligand  50  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IHD
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 IHD  C17   C  CH3   0  -0.662  -1.8148  -5.8855  10.6536
 IHD  C16   C  CH2   0  -0.419  -0.7666  -5.9310   9.5504
 IHD  C15   C  CH2   0  -0.406  -1.3693  -5.8146   8.1555
 IHD  C14   C  CH2   0  -0.411  -0.3288  -5.8577   7.0436
 IHD  C13   C  CH2   0  -0.411  -0.9322  -5.7584   5.6479
 IHD  C12   C  CH2   0  -0.411   0.1097  -5.8054   4.5372
 IHD  C11   C  CH2   0  -0.412  -0.4933  -5.7190   3.1408
 IHD  C10   C  CH2   0  -0.412   0.5467  -5.7863   2.0292
 IHD  C9    C  CH2   0  -0.412  -0.0590  -5.7058   0.6334
 IHD  C8    C  CH2   0  -0.412   0.9723  -5.8296  -0.4816
 IHD  C7    C  CH2   0  -0.412   0.3609  -5.7533  -1.8755
 IHD  C6    C  CH2   0  -0.413   1.3704  -5.9935  -2.9913
 IHD  C5    C  CH2   0  -0.413   0.7531  -5.9249  -4.3828
 IHD  C4    C  CH2   0  -0.417   1.7430  -6.2657  -5.4907
 IHD  C3    C  CH2   0  -0.412   1.1089  -6.2005  -6.8800
 IHD  C2    C  CH2   0  -0.603   2.1183  -6.5910  -7.9354
 IHD  I1    I  I     0  -0.081   1.2632  -6.5129  -9.9471
 IHD  H171  H  HCH3  0   0.216  -2.5304  -6.7029  10.5498
 IHD  H172  H  HCH3  0   0.225  -1.3623  -5.9659  11.6426
 IHD  H173  H  HCH3  0   0.215  -2.3775  -4.9504  10.6238
 IHD  H161  H  HCH2  0   0.210  -0.0405  -5.1257   9.6992
 IHD  H162  H  HCH2  0   0.209  -0.1994  -6.8647   9.6204
 IHD  H151  H  HCH2  0   0.205  -1.9403  -4.8817   8.0844
 IHD  H152  H  HCH2  0   0.205  -2.0938  -6.6231   8.0069
 IHD  H141  H  HCH2  0   0.205   0.2485  -6.7858   7.1221
 IHD  H142  H  HCH2  0   0.206   0.3897  -5.0431   7.1869
 IHD  H131  H  HCH2  0   0.206  -1.6507  -6.5733   5.5056
 IHD  H132  H  HCH2  0   0.206  -1.5095  -4.8304   5.5670
 IHD  H121  H  HCH2  0   0.206   0.8249  -4.9869   4.6751
 IHD  H122  H  HCH2  0   0.205   0.6907  -6.7306   4.6236
 IHD  H111  H  HCH2  0   0.206  -1.2162  -6.5316   3.0080
 IHD  H112  H  HCH2  0   0.206  -1.0654  -4.7887   3.0496
 IHD  H101  H  HCH2  0   0.206   1.2716  -4.9751   2.1589
 IHD  H102  H  HCH2  0   0.205   1.1169  -6.7175   2.1229
 IHD  H91   H  HCH2  0   0.206  -0.8076  -6.4975   0.5182
 IHD  H92   H  HCH2  0   0.206  -0.6018  -4.7597   0.5278
 IHD  H81   H  HCH2  0   0.205   1.5060  -6.7806  -0.3734
 IHD  H82   H  HCH2  0   0.207   1.7285  -5.0448  -0.3705
 IHD  H71   H  HCH2  0   0.206  -0.4437  -6.4930  -1.9560
 IHD  H72   H  HCH2  0   0.208  -0.1126  -4.7750  -2.0124
 IHD  H61   H  HCH2  0   0.209   2.1839  -5.2637  -2.9160
 IHD  H62   H  HCH2  0   0.207   1.8319  -6.9771  -2.8499
 IHD  H51   H  HCH2  0   0.213   0.3444  -4.9234  -4.5537
 IHD  H52   H  HCH2  0   0.211  -0.0963  -6.6148  -4.4342
 IHD  H41   H  HCH2  0   0.220   2.5953  -5.5798  -5.4469
 IHD  H42   H  HCH2  0   0.219   2.1452  -7.2693  -5.3187
 IHD  H31   H  HCH2  0   0.237   0.7395  -5.1897  -7.0679
 IHD  H32   H  HCH2  0   0.236   0.2468  -6.8703  -6.9205
 IHD  H21   H  HCH2  0   0.290   2.4683  -7.6144  -7.8167
 IHD  H22   H  HCH2  0   0.290   2.9726  -5.9177  -7.9656

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 IHD  C17  C16   single  1.522  0.020  1.522
 IHD  C17  H171  single  0.970  0.020  1.090
 IHD  C17  H172  single  0.970  0.020  1.090
 IHD  C17  H173  single  0.970  0.020  1.090
 IHD  C16  C15   single  1.524  0.020  1.524
 IHD  C16  H161  single  0.970  0.020  1.090
 IHD  C16  H162  single  0.970  0.020  1.090
 IHD  C15  C14   single  1.523  0.020  1.523
 IHD  C15  H151  single  0.970  0.020  1.090
 IHD  C15  H152  single  0.970  0.020  1.090
 IHD  C14  C13   single  1.524  0.020  1.524
 IHD  C14  H141  single  0.970  0.020  1.090
 IHD  C14  H142  single  0.970  0.020  1.090
 IHD  C13  C12   single  1.524  0.020  1.524
 IHD  C13  H131  single  0.970  0.020  1.090
 IHD  C13  H132  single  0.970  0.020  1.090
 IHD  C12  C11   single  1.524  0.020  1.524
 IHD  C12  H121  single  0.970  0.020  1.090
 IHD  C12  H122  single  0.970  0.020  1.090
 IHD  C11  C10   single  1.524  0.020  1.524
 IHD  C11  H111  single  0.970  0.020  1.090
 IHD  C11  H112  single  0.970  0.020  1.090
 IHD  C10  C9    single  1.524  0.020  1.524
 IHD  C10  H101  single  0.970  0.020  1.090
 IHD  C10  H102  single  0.970  0.020  1.090
 IHD  C9   C8    single  1.524  0.020  1.524
 IHD  C9   H91   single  0.970  0.020  1.090
 IHD  C9   H92   single  0.970  0.020  1.090
 IHD  C8   C7    single  1.524  0.020  1.524
 IHD  C8   H81   single  0.970  0.020  1.090
 IHD  C8   H82   single  0.970  0.020  1.090
 IHD  C7   C6    single  1.524  0.020  1.524
 IHD  C7   H71   single  0.970  0.020  1.090
 IHD  C7   H72   single  0.970  0.020  1.090
 IHD  C6   C5    single  1.524  0.020  1.524
 IHD  C6   H61   single  0.970  0.020  1.090
 IHD  C6   H62   single  0.970  0.020  1.090
 IHD  C5   C4    single  1.524  0.020  1.524
 IHD  C5   H51   single  0.970  0.020  1.090
 IHD  C5   H52   single  0.970  0.020  1.090
 IHD  C4   C3    single  1.529  0.020  1.529
 IHD  C4   H41   single  0.970  0.020  1.090
 IHD  C4   H42   single  0.970  0.020  1.090
 IHD  C3   C2    single  1.512  0.020  1.512
 IHD  C3   H31   single  0.970  0.020  1.090
 IHD  C3   H32   single  0.970  0.020  1.090
 IHD  C2   I1    single  2.187  0.020  2.187
 IHD  C2   H21   single  0.970  0.020  1.090
 IHD  C2   H22   single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 IHD  H173  C17  H172  107.56  3.000
 IHD  H173  C17  H171  107.52  3.000
 IHD  H172  C17  H171  107.65  3.000
 IHD  H173  C17  C16   111.14  3.000
 IHD  H172  C17  C16   111.67  3.000
 IHD  H171  C17  C16   111.11  3.000
 IHD  H162  C16  H161  105.97  3.000
 IHD  H162  C16  C15   109.19  3.000
 IHD  H161  C16  C15   109.30  3.000
 IHD  H162  C16  C17   109.63  3.000
 IHD  H161  C16  C17   109.65  3.000
 IHD  C15   C16  C17   112.87  3.000
 IHD  H152  C15  H151  105.95  3.000
 IHD  H152  C15  C14   109.37  3.000
 IHD  H151  C15  C14   109.43  3.000
 IHD  H152  C15  C16   109.22  3.000
 IHD  H151  C15  C16   109.29  3.000
 IHD  C14   C15  C16   113.32  3.000
 IHD  H142  C14  H141  105.95  3.000
 IHD  H142  C14  C13   109.34  3.000
 IHD  H141  C14  C13   109.24  3.000
 IHD  H142  C14  C15   109.35  3.000
 IHD  H141  C14  C15   109.36  3.000
 IHD  C13   C14  C15   113.34  3.000
 IHD  H132  C13  H131  105.95  3.000
 IHD  H132  C13  C12   109.42  3.000
 IHD  H131  C13  C12   109.32  3.000
 IHD  H132  C13  C14   109.35  3.000
 IHD  H131  C13  C14   109.28  3.000
 IHD  C12   C13  C14   113.26  3.000
 IHD  H122  C12  H121  105.94  3.000
 IHD  H122  C12  C11   109.26  3.000
 IHD  H121  C12  C11   109.35  3.000
 IHD  H122  C12  C13   109.34  3.000
 IHD  H121  C12  C13   109.37  3.000
 IHD  C11   C12  C13   113.32  3.000
 IHD  H112  C11  H111  105.96  3.000
 IHD  H112  C11  C10   109.46  3.000
 IHD  H111  C11  C10   109.22  3.000
 IHD  H112  C11  C12   109.33  3.000
 IHD  H111  C11  C12   109.28  3.000
 IHD  C10   C11  C12   113.33  3.000
 IHD  H102  C10  H101  105.95  3.000
 IHD  H102  C10  C9    109.27  3.000
 IHD  H101  C10  C9    109.41  3.000
 IHD  H102  C10  C11   109.29  3.000
 IHD  H101  C10  C11   109.42  3.000
 IHD  C9    C10  C11   113.24  3.000
 IHD  H92   C9   H91   105.98  3.000
 IHD  H92   C9   C8    109.56  3.000
 IHD  H91   C9   C8    109.07  3.000
 IHD  H92   C9   C10   109.32  3.000
 IHD  H91   C9   C10   109.25  3.000
 IHD  C8    C9   C10   113.39  3.000
 IHD  H82   C8   H81   105.99  3.000
 IHD  H82   C8   C7    109.50  3.000
 IHD  H81   C8   C7    109.21  3.000
 IHD  H82   C8   C9    109.56  3.000
 IHD  H81   C8   C9    109.14  3.000
 IHD  C7    C8   C9    113.18  3.000
 IHD  H72   C7   H71   106.03  3.000
 IHD  H72   C7   C6    109.61  3.000
 IHD  H71   C7   C6    109.04  3.000
 IHD  H72   C7   C8    109.41  3.000
 IHD  H71   C7   C8    109.15  3.000
 IHD  C6    C7   C8    113.34  3.000
 IHD  H62   C6   H61   106.04  3.000
 IHD  H62   C6   C5    109.20  3.000
 IHD  H61   C6   C5    109.49  3.000
 IHD  H62   C6   C7    109.03  3.000
 IHD  H61   C6   C7    109.68  3.000
 IHD  C5    C6   C7    113.16  3.000
 IHD  H52   C5   H51   106.21  3.000
 IHD  H52   C5   C4    109.19  3.000
 IHD  H51   C5   C4    109.47  3.000
 IHD  H52   C5   C6    109.19  3.000
 IHD  H51   C5   C6    109.56  3.000
 IHD  C4    C5   C6    112.99  3.000
 IHD  H42   C4   H41   106.38  3.000
 IHD  H42   C4   C3    109.53  3.000
 IHD  H41   C4   C3    109.42  3.000
 IHD  H42   C4   C5    109.23  3.000
 IHD  H41   C4   C5    109.66  3.000
 IHD  C3    C4   C5    112.44  3.000
 IHD  H32   C3   H31   107.10  3.000
 IHD  H32   C3   C2    110.04  3.000
 IHD  H31   C3   C2    110.16  3.000
 IHD  H32   C3   C4    109.57  3.000
 IHD  H31   C3   C4    109.64  3.000
 IHD  C2    C3   C4    110.28  3.000
 IHD  H22   C2   H21   109.42  3.000
 IHD  H22   C2   I1    105.03  3.000
 IHD  H21   C2   I1    105.05  3.000
 IHD  H22   C2   C3    112.57  3.000
 IHD  H21   C2   C3    112.43  3.000
 IHD  I1    C2   C3    111.83  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 IHD  Var_01  C14   C15  C16  C17   179.95  30.0  3
 IHD  Var_02  C13   C14  C15  C16   179.30  30.0  3
 IHD  Var_03  C12   C13  C14  C15  -179.85  30.0  3
 IHD  Var_04  C11   C12  C13  C14   179.47  30.0  3
 IHD  Var_05  C10   C11  C12  C13  -179.16  30.0  3
 IHD  Var_06  C9    C10  C11  C12   179.75  30.0  3
 IHD  Var_07  C8    C9   C10  C11  -177.66  30.0  3
 IHD  Var_08  C7    C8   C9   C10   179.80  30.0  3
 IHD  Var_09  C6    C7   C8   C9   -175.16  30.0  3
 IHD  Var_10  C5    C6   C7   C8    179.64  30.0  3
 IHD  Var_11  C4    C5   C6   C7   -175.80  30.0  3
 IHD  Var_12  C3    C4   C5   C6    179.69  30.0  3
 IHD  Var_13  C2    C3   C4   C5   -178.11  30.0  3
 IHD  Var_14  I1    C2   C3   C4   -179.94  30.0  3
 IHD  Var_15  H171  C17  C16  C15    60.05  30.0  3

